N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

C24H27ClN2O4S3 — CID 98124219

IUPACN-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3cccs3)Cc3ccccc3Cl)cc2)C1
InChIInChI=1S/C24H27ClN2O4S3/c1-19-6-4-14-26(16-19)33(28,29)22-10-12-23(13-11-22)34(30,31)27(18-21-8-5-15-32-21)17-20-7-2-3-9-24(20)25/h2-3,5,7-13,15,19H,4,6,14,16-18H2,1H3/t19-/m0/s1
InChIKeyLZJQINZCQBGHLJ-IBGZPJMESA-N
MW539.14 g/mol
LogP5.21
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide

N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 98124219) has the molecular formula C24H27ClN2O4S3 and a molecular weight of 539.14 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID98124219
Molecular FormulaC24H27ClN2O4S3
Molecular Weight539.14 g/mol
Exact Mass538.08
IUPAC NameN-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3cccs3)Cc3ccccc3Cl)cc2)C1
InChIInChI=1S/C24H27ClN2O4S3/c1-19-6-4-14-26(16-19)33(28,29)22-10-12-23(13-11-22)34(30,31)27(18-21-8-5-15-32-21)17-20-7-2-3-9-24(20)25/h2-3,5,7-13,15,19H,4,6,14,16-18H2,1H3/t19-/m0/s1
InChIKeyLZJQINZCQBGHLJ-IBGZPJMESA-N
XLogP5.21
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.14
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 55559916
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 1176692
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
1-(3-chloro-4-methylphenyl)sulfonyl-N-cyclopropyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 3214808
1-(4-fluorophenyl)sulfonyl-N-methyl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 18114209
(3S)-3-methyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 40714493
1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 1452453
1-(4-fluorophenyl)sulfonyl-N,N-bis(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 46401961
2-chloro-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311381
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
5-[(2-chlorophenyl)methylamino]-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-1,3-oxazole-4-carbonitrile
CID 42589045

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 98124219) is N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is C[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3cccs3)Cc3ccccc3Cl)cc2)C1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is LZJQINZCQBGHLJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27ClN2O4S3/c1-19-6-4-14-26(16-19)33(28,29)22-10-12-23(13-11-22)34(30,31)27(18-21-8-5-15-32-21)17-20-7-2-3-9-24(20)25/h2-3,5,7-13,15,19H,4,6,14,16-18H2,1H3/t19-/m0/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide?
N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 539.14 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 98124219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).