butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate

C26H33ClN2O5S — CID 142667095

IUPACbutan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate
SMILESCCC(C)OC(=O)N(CCc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1NC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H33ClN2O5S/c1-4-18(2)34-26(31)29(17-16-19-8-12-21(27)13-9-19)24-7-5-6-23(24)28-25(30)20-10-14-22(15-11-20)35(3,32)33/h8-15,18,23-24H,4-7,16-17H2,1-3H3,(H,28,30)/t18?,23-,24-/m1/s1
InChIKeyKPDYAULIJBPNIL-VBTAZDKBSA-N
MW521.08 g/mol
LogP4.87
Rot. Bonds9

About butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate

butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate (PubChem CID 142667095) has the molecular formula C26H33ClN2O5S and a molecular weight of 521.08 g/mol. Its IUPAC name is butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate.

Molecular Properties

Compound Namebutan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate
PubChem CID142667095
Molecular FormulaC26H33ClN2O5S
Molecular Weight521.08 g/mol
Exact Mass520.18
IUPAC Namebutan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate
SMILESCCC(C)OC(=O)N(CCc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1NC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H33ClN2O5S/c1-4-18(2)34-26(31)29(17-16-19-8-12-21(27)13-9-19)24-7-5-6-23(24)28-25(30)20-10-14-22(15-11-20)35(3,32)33/h8-15,18,23-24H,4-7,16-17H2,1-3H3,(H,28,30)/t18?,23-,24-/m1/s1
InChIKeyKPDYAULIJBPNIL-VBTAZDKBSA-N
XLogP4.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.08
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate with MolForge

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Related Compounds

N-[(1R,2R)-2-[2-(4-chlorophenyl)ethylamino]cyclopentyl]-4-methylsulfonylbenzamide
CID 10295688
N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-4-methylsulfonylbenzamide;hydrochloride
CID 22139546
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfonylbenzamide
CID 8590224
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylbenzamide
CID 78853832
N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride
CID 159124964
N-(2-aminocycloheptyl)-4-methylsulfonylbenzamide
CID 63258076
4-chloro-N-(2-hydroxycyclopentyl)benzamide
CID 14967652
N-[(2R,3R)-2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]-4-methylsulfonylbenzamide
CID 97253069
4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-N-(2-methylcyclohexyl)benzamide
CID 4964811
4-chloro-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylbutyl]benzamide
CID 10196909
3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide
CID 54000484
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 40617766

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate?
The IUPAC name of butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate (CID 142667095) is butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate.
What is the SMILES notation for butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate?
The canonical SMILES for butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate is CCC(C)OC(=O)N(CCc1ccc(Cl)cc1)[C@@H]1CCC[C@H]1NC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate?
The InChIKey is KPDYAULIJBPNIL-VBTAZDKBSA-N. The full InChI is InChI=1S/C26H33ClN2O5S/c1-4-18(2)34-26(31)29(17-16-19-8-12-21(27)13-9-19)24-7-5-6-23(24)28-25(30)20-10-14-22(15-11-20)35(3,32)33/h8-15,18,23-24H,4-7,16-17H2,1-3H3,(H,28,30)/t18?,23-,24-/m1/s1.
What are the key properties of butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate?
butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate has a molecular weight of 521.08 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[2-(4-chlorophenyl)ethyl]-N-[(1R,2R)-2-[(4-methylsulfonylbenzoyl)amino]cyclopentyl]carbamate is sourced from PubChem (CID 142667095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).