N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide

C27H31N3O5S — CID 139806984

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31N3O5S/c1-19(2)24-11-8-12-25(20(3)4)27(24)28-26(31)17-18-29(21-9-6-5-7-10-21)36(34,35)23-15-13-22(14-16-23)30(32)33/h5-16,19-20H,17-18H2,1-4H3,(H,28,31)
InChIKeyQFZQPBHGRPDFEC-UHFFFAOYSA-N
MW509.63 g/mol
LogP6.07
Rot. Bonds10

About N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide

N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide (PubChem CID 139806984) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide
PubChem CID139806984
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H31N3O5S/c1-19(2)24-11-8-12-25(20(3)4)27(24)28-26(31)17-18-29(21-9-6-5-7-10-21)36(34,35)23-15-13-22(14-16-23)30(32)33/h5-16,19-20H,17-18H2,1-4H3,(H,28,31)
InChIKeyQFZQPBHGRPDFEC-UHFFFAOYSA-N
XLogP6.07
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 139806946
N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide
CID 139806986
3-(N-(4-bromophenyl)sulfonyl-3,5-dimethylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 139806914
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 2943131
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7439020
2-(N-(3-methylphenyl)sulfonylanilino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 38262849
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587
N-(2-bromoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 23104465
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30209831
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 41066343

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide (CID 139806984) is N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide is CC(C)c1cccc(C(C)C)c1NC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide?
The InChIKey is QFZQPBHGRPDFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-19(2)24-11-8-12-25(20(3)4)27(24)28-26(31)17-18-29(21-9-6-5-7-10-21)36(34,35)23-15-13-22(14-16-23)30(32)33/h5-16,19-20H,17-18H2,1-4H3,(H,28,31).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide?
N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide has a molecular weight of 509.63 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide is sourced from PubChem (CID 139806984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).