N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide

C40H48F4N6O6S2 — CID 161281504

IUPACN-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(NCC2CCC(F)(F)CC2)c(N)c1)S(=O)(=O)c1ccccc1.CN(c1ccc(NCC2CCC(F)(F)CC2)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23F2N3O4S.C20H25F2N3O2S/c1-24(30(28,29)17-5-3-2-4-6-17)16-7-8-18(19(13-16)25(26)27)23-14-15-9-11-20(21,22)12-10-15;1-25(28(26,27)17-5-3-2-4-6-17)16-7-8-19(18(23)13-16)24-14-15-9-11-20(21,22)12-10-15/h2-8,13,15,23H,9-12,14H2,1H3;2-8,13,15,24H,9-12,14,23H2,1H3
InChIKeyVFDPYFUWJKJWPX-UHFFFAOYSA-N
MW848.99 g/mol
LogP8.99
Rot. Bonds13

About N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide

N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide (PubChem CID 161281504) has the molecular formula C40H48F4N6O6S2 and a molecular weight of 848.99 g/mol. Its IUPAC name is N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide
PubChem CID161281504
Molecular FormulaC40H48F4N6O6S2
Molecular Weight848.99 g/mol
Exact Mass848.30
IUPAC NameN-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(NCC2CCC(F)(F)CC2)c(N)c1)S(=O)(=O)c1ccccc1.CN(c1ccc(NCC2CCC(F)(F)CC2)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23F2N3O4S.C20H25F2N3O2S/c1-24(30(28,29)17-5-3-2-4-6-17)16-7-8-18(19(13-16)25(26)27)23-14-15-9-11-20(21,22)12-10-15;1-25(28(26,27)17-5-3-2-4-6-17)16-7-8-19(18(23)13-16)24-14-15-9-11-20(21,22)12-10-15/h2-8,13,15,23H,9-12,14H2,1H3;2-8,13,15,24H,9-12,14,23H2,1H3
InChIKeyVFDPYFUWJKJWPX-UHFFFAOYSA-N
XLogP8.99
TPSA167.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.99
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[4-[(1-benzylpyrrolidin-3-yl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide
CID 143022004
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide
CID 157296128
4-(benzenesulfonyl)-N-(cyclopropylmethyl)-2-nitroaniline
CID 68870552
4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrobenzenesulfonamide
CID 67126805
3-nitro-4-(2-oxaspiro[3.5]nonan-7-ylmethylamino)benzenesulfonamide
CID 67170490
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
N-(4-fluoro-3-nitrophenyl)benzenesulfonamide;N-(4-fluoro-3-nitrophenyl)-N-methylbenzenesulfonamide
CID 159690718
N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175829771
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
CID 62507452
ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
CID 153397624

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide (CID 161281504) is N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide is CN(c1ccc(NCC2CCC(F)(F)CC2)c(N)c1)S(=O)(=O)c1ccccc1.CN(c1ccc(NCC2CCC(F)(F)CC2)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide?
The InChIKey is VFDPYFUWJKJWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4S.C20H25F2N3O2S/c1-24(30(28,29)17-5-3-2-4-6-17)16-7-8-18(19(13-16)25(26)27)23-14-15-9-11-20(21,22)12-10-15;1-25(28(26,27)17-5-3-2-4-6-17)16-7-8-19(18(23)13-16)24-14-15-9-11-20(21,22)12-10-15/h2-8,13,15,23H,9-12,14H2,1H3;2-8,13,15,24H,9-12,14,23H2,1H3.
What are the key properties of N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide?
N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide has a molecular weight of 848.99 g/mol, XLogP of 8.99, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-[(4,4-difluorocyclohexyl)methylamino]phenyl]-N-methylbenzenesulfonamide;N-[4-[(4,4-difluorocyclohexyl)methylamino]-3-nitrophenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 161281504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).