N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide

C32H35N3O5S2 — CID 171357157

IUPACN-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide
SMILESO=C1N[C@@H](CCCCNS(=O)(=O)c2cccc3ccccc23)[C@@H](CS(=O)(=O)c2ccccc2)N[C@H]1Cc1ccccc1
InChIInChI=1S/C32H35N3O5S2/c36-32-29(22-24-12-3-1-4-13-24)34-30(23-41(37,38)26-16-5-2-6-17-26)28(35-32)19-9-10-21-33-42(39,40)31-20-11-15-25-14-7-8-18-27(25)31/h1-8,11-18,20,28-30,33-34H,9-10,19,21-23H2,(H,35,36)/t28-,29-,30+/m0/s1
InChIKeyPWKXMVKSRWRGOE-OIFRRMEBSA-N
MW605.78 g/mol
LogP3.83
Rot. Bonds12

About N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide

N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide (PubChem CID 171357157) has the molecular formula C32H35N3O5S2 and a molecular weight of 605.78 g/mol. Its IUPAC name is N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide
PubChem CID171357157
Molecular FormulaC32H35N3O5S2
Molecular Weight605.78 g/mol
Exact Mass605.20
IUPAC NameN-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide
SMILESO=C1N[C@@H](CCCCNS(=O)(=O)c2cccc3ccccc23)[C@@H](CS(=O)(=O)c2ccccc2)N[C@H]1Cc1ccccc1
InChIInChI=1S/C32H35N3O5S2/c36-32-29(22-24-12-3-1-4-13-24)34-30(23-41(37,38)26-16-5-2-6-17-26)28(35-32)19-9-10-21-33-42(39,40)31-20-11-15-25-14-7-8-18-27(25)31/h1-8,11-18,20,28-30,33-34H,9-10,19,21-23H2,(H,35,36)/t28-,29-,30+/m0/s1
InChIKeyPWKXMVKSRWRGOE-OIFRRMEBSA-N
XLogP3.83
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide (CID 171357157) is N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide is O=C1N[C@@H](CCCCNS(=O)(=O)c2cccc3ccccc23)[C@@H](CS(=O)(=O)c2ccccc2)N[C@H]1Cc1ccccc1.
What is the InChIKey of N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide?
The InChIKey is PWKXMVKSRWRGOE-OIFRRMEBSA-N. The full InChI is InChI=1S/C32H35N3O5S2/c36-32-29(22-24-12-3-1-4-13-24)34-30(23-41(37,38)26-16-5-2-6-17-26)28(35-32)19-9-10-21-33-42(39,40)31-20-11-15-25-14-7-8-18-27(25)31/h1-8,11-18,20,28-30,33-34H,9-10,19,21-23H2,(H,35,36)/t28-,29-,30+/m0/s1.
What are the key properties of N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide?
N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide has a molecular weight of 605.78 g/mol, XLogP of 3.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,3S,5S)-3-(benzenesulfonylmethyl)-5-benzyl-6-oxopiperazin-2-yl]butyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 171357157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).