N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide

C17H30N2O4S — CID 70267122

IUPACN-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(N)CCC[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C17H30N2O4S/c1-13(2)19(16(12-21)6-4-5-14(3)18)24(22,23)17-9-7-15(11-20)8-10-17/h7-10,13-14,16,20-21H,4-6,11-12,18H2,1-3H3/t14?,16-/m0/s1
InChIKeyXIXTYKANPXDJFB-WMCAAGNKSA-N
MW358.50 g/mol
LogP1.46
Rot. Bonds10

About N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide

N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 70267122) has the molecular formula C17H30N2O4S and a molecular weight of 358.50 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID70267122
Molecular FormulaC17H30N2O4S
Molecular Weight358.50 g/mol
Exact Mass358.19
IUPAC NameN-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(N)CCC[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C17H30N2O4S/c1-13(2)19(16(12-21)6-4-5-14(3)18)24(22,23)17-9-7-15(11-20)8-10-17/h7-10,13-14,16,20-21H,4-6,11-12,18H2,1-3H3/t14?,16-/m0/s1
InChIKeyXIXTYKANPXDJFB-WMCAAGNKSA-N
XLogP1.46
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide
CID 59280416
methyl N-[(2S)-2-amino-3,3-diphenylpropanoyl]-N-[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]carbamate
CID 68718466
[(2S)-1-[[(2S,6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxyheptan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid
CID 68716119
methyl N-[9-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-10-hydroxy-3-oxo-1,1-diphenyl-5-(trifluoromethyl)decan-2-yl]carbamate
CID 74434678
(2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide
CID 68718063
(2S)-N-[(6S)-6-[(4-aminophenyl)sulfonyl-propan-2-ylamino]-7-hydroxy-2-methylheptan-2-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride
CID 159561573
N-[(2S)-6-amino-1-hydroxyhexan-2-yl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 67531312
N-(6-amino-1-hydroxyhexan-2-yl)-4-cyano-N-(2-methylpropyl)benzenesulfonamide
CID 18009004
4-[(3R)-3-aminobutyl]benzenesulfonamide
CID 54189732
[4-(hydroxymethylsulfonyl)phenyl]methanol
CID 58553018
(2S)-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]octan-3-yl]-2-(methylamino)-3,3-diphenylpropanamide;hydrochloride
CID 158332080
[4-[4-(hydroxymethyl)phenyl]sulfonylphenyl]methanol
CID 572397

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide (CID 70267122) is N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide is CC(N)CCC[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(CO)cc1.
What is the InChIKey of N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is XIXTYKANPXDJFB-WMCAAGNKSA-N. The full InChI is InChI=1S/C17H30N2O4S/c1-13(2)19(16(12-21)6-4-5-14(3)18)24(22,23)17-9-7-15(11-20)8-10-17/h7-10,13-14,16,20-21H,4-6,11-12,18H2,1-3H3/t14?,16-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide?
N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 358.50 g/mol, XLogP of 1.46, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-hydroxyheptan-2-yl]-4-(hydroxymethyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 70267122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).