N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C28H27FN4O7S — CID 87316616

IUPACN-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(c1ccccc1)N(Oc1cc2cc[nH]c2cc1F)S(=O)(=O)c1ccc(NCC2CCC(O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H27FN4O7S/c29-23-16-25-20(12-13-30-25)14-27(23)40-33(28(35)19-4-2-1-3-5-19)41(38,39)22-10-11-24(26(15-22)32(36)37)31-17-18-6-8-21(34)9-7-18/h1-5,10-16,18,21,30-31,34H,6-9,17H2
InChIKeyMSHVFWDLDGTIBB-UHFFFAOYSA-N
MW582.61 g/mol
LogP5.00
Rot. Bonds9

About N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 87316616) has the molecular formula C28H27FN4O7S and a molecular weight of 582.61 g/mol. Its IUPAC name is N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID87316616
Molecular FormulaC28H27FN4O7S
Molecular Weight582.61 g/mol
Exact Mass582.16
IUPAC NameN-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
SMILESO=C(c1ccccc1)N(Oc1cc2cc[nH]c2cc1F)S(=O)(=O)c1ccc(NCC2CCC(O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H27FN4O7S/c29-23-16-25-20(12-13-30-25)14-27(23)40-33(28(35)19-4-2-1-3-5-19)41(38,39)22-10-11-24(26(15-22)32(36)37)31-17-18-6-8-21(34)9-7-18/h1-5,10-16,18,21,30-31,34H,6-9,17H2
InChIKeyMSHVFWDLDGTIBB-UHFFFAOYSA-N
XLogP5.00
TPSA154.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 68870552
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4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
N-[4-[[1-(dimethylamino)phosphinan-4-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 175829771
4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide
CID 87286225
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
N-[3-(1-adamantyl)-4-methoxyphenyl]-N-[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylnaphthalene-2-carboxamide
CID 123484553
methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 87316616) is N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is O=C(c1ccccc1)N(Oc1cc2cc[nH]c2cc1F)S(=O)(=O)c1ccc(NCC2CCC(O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is MSHVFWDLDGTIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O7S/c29-23-16-25-20(12-13-30-25)14-27(23)40-33(28(35)19-4-2-1-3-5-19)41(38,39)22-10-11-24(26(15-22)32(36)37)31-17-18-6-8-21(34)9-7-18/h1-5,10-16,18,21,30-31,34H,6-9,17H2.
What are the key properties of N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 582.61 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1H-indol-5-yl)oxy]-N-[4-[(4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 87316616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).