benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate

C21H25ClN2O5S — CID 14082524

IUPACbenzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)Cl)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-16-10-12-18(13-11-16)30(27,28)24-19(20(22)25)9-5-6-14-23-21(26)29-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,19,24H,5-6,9,14-15H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyYTRBCFIDRVOLRH-IBGZPJMESA-N
MW452.96 g/mol
LogP3.50
Rot. Bonds11

About benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate

benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate (PubChem CID 14082524) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
PubChem CID14082524
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Namebenzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)Cl)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-16-10-12-18(13-11-16)30(27,28)24-19(20(22)25)9-5-6-14-23-21(26)29-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,19,24H,5-6,9,14-15H2,1H3,(H,23,26)/t19-/m0/s1
InChIKeyYTRBCFIDRVOLRH-IBGZPJMESA-N
XLogP3.50
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 26791358
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 13341253
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate (CID 14082524) is benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate is Cc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)Cl)cc1.
What is the InChIKey of benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate?
The InChIKey is YTRBCFIDRVOLRH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-16-10-12-18(13-11-16)30(27,28)24-19(20(22)25)9-5-6-14-23-21(26)29-15-17-7-3-2-4-8-17/h2-4,7-8,10-13,19,24H,5-6,9,14-15H2,1H3,(H,23,26)/t19-/m0/s1.
What are the key properties of benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate?
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate has a molecular weight of 452.96 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 14082524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).