1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone

C19H29NO4S2 — CID 59050229

IUPAC1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
SMILESCCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(C)=O)cc1
InChIInChI=1S/C19H29NO4S2/c1-5-6-13-24-16-8-10-17(11-9-16)26(22,23)20-12-7-14-25-19(3,4)18(20)15(2)21/h8-11,18H,5-7,12-14H2,1-4H3/t18-/m0/s1
InChIKeyPGCVDIDPNRORFZ-SFHVURJKSA-N
MW399.58 g/mol
LogP3.73
Rot. Bonds7

About 1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone

1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone (PubChem CID 59050229) has the molecular formula C19H29NO4S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
PubChem CID59050229
Molecular FormulaC19H29NO4S2
Molecular Weight399.58 g/mol
Exact Mass399.15
IUPAC Name1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone
SMILESCCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(C)=O)cc1
InChIInChI=1S/C19H29NO4S2/c1-5-6-13-24-16-8-10-17(11-9-16)26(22,23)20-12-7-14-25-19(3,4)18(20)15(2)21/h8-11,18H,5-7,12-14H2,1-4H3/t18-/m0/s1
InChIKeyPGCVDIDPNRORFZ-SFHVURJKSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,1-dioxo-1,4-thiazepane-3-carboxamide;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 159431861
butyl 2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54558705
sodium;(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;4-butoxy-N-[(3S)-2-(3-hydroxypropylsulfanyl)-2-methyl-4-oxopentan-3-yl]benzenesulfonamide;(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid;1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone;(3S)-4-(4-butoxyphenyl)sulfonyl-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide;hydroxide
CID 160758922
(3S)-N-hydroxy-N,2,2-trimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxamide
CID 10527560
(3S)-4-[(4-butoxyphenyl)methyl]-N-hydroxy-2,2-dimethyl-1,4-thiazepane-3-carboxamide
CID 54464687
methyl 3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine-2-carboxylate
CID 3729057
(3S)-4-(4-but-2-ynoxyphenyl)sulfonyl-N,2,2-trimethylthiomorpholine-3-carboxamide
CID 58412567
(3S)-4-[4-[(2,6-dimethyl-4-pyridinyl)methoxy]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 59060038
4-(4-dodecylphenyl)sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 71549565
[(2S)-1-(4-propoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79028252
3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3382694
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone?
The IUPAC name of 1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone (CID 59050229) is 1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone is CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(C)=O)cc1.
What is the InChIKey of 1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone?
The InChIKey is PGCVDIDPNRORFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29NO4S2/c1-5-6-13-24-16-8-10-17(11-9-16)26(22,23)20-12-7-14-25-19(3,4)18(20)15(2)21/h8-11,18H,5-7,12-14H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone?
1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone has a molecular weight of 399.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepan-3-yl]ethanone is sourced from PubChem (CID 59050229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).