N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide

C25H36BN5O5S — CID 20706692

IUPACN-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NCB=O)CC(C)(C)CCCN=[N+]=[N-])cc1
InChIInChI=1S/C25H36BN5O5S/c1-25(2,14-7-15-29-30-27)18-31(37(34,35)22-12-10-21(36-3)11-13-22)17-24(32)23(28-19-26-33)16-20-8-5-4-6-9-20/h4-6,8-13,23-24,28,32H,7,14-19H2,1-3H3
InChIKeyURLRYNGSMKFVLH-UHFFFAOYSA-N
MW529.47 g/mol
LogP3.37
Rot. Bonds17

About N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide

N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide (PubChem CID 20706692) has the molecular formula C25H36BN5O5S and a molecular weight of 529.47 g/mol. Its IUPAC name is N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide
PubChem CID20706692
Molecular FormulaC25H36BN5O5S
Molecular Weight529.47 g/mol
Exact Mass529.25
IUPAC NameN-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NCB=O)CC(C)(C)CCCN=[N+]=[N-])cc1
InChIInChI=1S/C25H36BN5O5S/c1-25(2,14-7-15-29-30-27)18-31(37(34,35)22-12-10-21(36-3)11-13-22)17-24(32)23(28-19-26-33)16-20-8-5-4-6-9-20/h4-6,8-13,23-24,28,32H,7,14-19H2,1-3H3
InChIKeyURLRYNGSMKFVLH-UHFFFAOYSA-N
XLogP3.37
TPSA144.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-4-[(5-azido-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-tert-butylcarbamate
CID 57359106
tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093395
(3S)-4-[[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 10053249
[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68932933
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[(4-amino-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092156
methyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 20723650
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706750
methyl N-[5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4,4-dimethylpentyl]carbamate
CID 20706656
[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57364598
benzyl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23385577
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[4-[[6-bis(phenylmethoxy)phosphoryl-2,2-dimethylhexyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59131923
[4-[[(2R,3S)-3-[[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutoxy]methylphosphonic acid
CID 59132194

Frequently Asked Questions

What is the IUPAC name of N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide (CID 20706692) is N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(O)C(Cc2ccccc2)NCB=O)CC(C)(C)CCCN=[N+]=[N-])cc1.
What is the InChIKey of N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide?
The InChIKey is URLRYNGSMKFVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36BN5O5S/c1-25(2,14-7-15-29-30-27)18-31(37(34,35)22-12-10-21(36-3)11-13-22)17-24(32)23(28-19-26-33)16-20-8-5-4-6-9-20/h4-6,8-13,23-24,28,32H,7,14-19H2,1-3H3.
What are the key properties of N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide?
N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide has a molecular weight of 529.47 g/mol, XLogP of 3.37, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-azido-2,2-dimethylpentyl)-N-[2-hydroxy-3-(oxoboranylmethylamino)-4-phenylbutyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 20706692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).