N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide

C27H30ClN3O3S — CID 24979592

IUPACN-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)C(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C27H30ClN3O3S/c1-3-30-16-18-31(19-17-30)35(33,34)23-14-15-25(28)24(20-23)27(32)29(2)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,20,26H,3,16-19H2,1-2H3
InChIKeyMSUOVUHPKPAKSX-UHFFFAOYSA-N
MW512.08 g/mol
LogP4.53
Rot. Bonds7

About N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide

N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide (PubChem CID 24979592) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide.

Molecular Properties

Compound NameN-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide
PubChem CID24979592
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC NameN-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)C(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C27H30ClN3O3S/c1-3-30-16-18-31(19-17-30)35(33,34)23-14-15-25(28)24(20-23)27(32)29(2)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,20,26H,3,16-19H2,1-2H3
InChIKeyMSUOVUHPKPAKSX-UHFFFAOYSA-N
XLogP4.53
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide?
The IUPAC name of N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide (CID 24979592) is N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide.
What is the SMILES notation for N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide?
The canonical SMILES for N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide is CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)C(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide?
The InChIKey is MSUOVUHPKPAKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-3-30-16-18-31(19-17-30)35(33,34)23-14-15-25(28)24(20-23)27(32)29(2)26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-15,20,26H,3,16-19H2,1-2H3.
What are the key properties of N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide?
N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide has a molecular weight of 512.08 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-chloro-5-(4-ethylpiperazin-1-yl)sulfonyl-N-methylbenzamide is sourced from PubChem (CID 24979592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).