(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine

C20H31NO5S2 — CID 39775265

IUPAC(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine
SMILESCC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC2CCCCCC2)cc1
InChIInChI=1S/C20H31NO5S2/c1-15(2)26-17-9-11-18(12-10-17)28(24,25)20-14-27(22,23)13-19(20)21-16-7-5-3-4-6-8-16/h9-12,15-16,19-21H,3-8,13-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyPCVKSHHZGHMZPV-PMACEKPBSA-N
MW429.60 g/mol
LogP2.73
Rot. Bonds6

About (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine

(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine (PubChem CID 39775265) has the molecular formula C20H31NO5S2 and a molecular weight of 429.60 g/mol. Its IUPAC name is (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine
PubChem CID39775265
Molecular FormulaC20H31NO5S2
Molecular Weight429.60 g/mol
Exact Mass429.16
IUPAC Name(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine
SMILESCC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC2CCCCCC2)cc1
InChIInChI=1S/C20H31NO5S2/c1-15(2)26-17-9-11-18(12-10-17)28(24,25)20-14-27(22,23)13-19(20)21-16-7-5-3-4-6-8-16/h9-12,15-16,19-21H,3-8,13-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyPCVKSHHZGHMZPV-PMACEKPBSA-N
XLogP2.73
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-N-cyclohexyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
CID 39774538
(3R,4S)-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124655054
ethyl 4-[[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]amino]piperidine-1-carboxylate
CID 39775249
(3S,4R)-4-(4-chlorophenyl)sulfonyl-N-cyclopentyl-1,1-dioxothiolan-3-amine
CID 20898028
(3S,4R)-N-cyclopentyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897862
(3R,4S)-N-cycloheptyl-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124655508
(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)thiolan-3-amine
CID 39774882
N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006505
4-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]piperazine-1-carbaldehyde
CID 39775180
(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine
CID 39775214
(3R,4S)-4-(4-ethoxyphenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
CID 124655760
(3S,4R)-N-cyclopentyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775030

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine?
The IUPAC name of (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine (CID 39775265) is (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine?
The canonical SMILES for (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine is CC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC2CCCCCC2)cc1.
What is the InChIKey of (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine?
The InChIKey is PCVKSHHZGHMZPV-PMACEKPBSA-N. The full InChI is InChI=1S/C20H31NO5S2/c1-15(2)26-17-9-11-18(12-10-17)28(24,25)20-14-27(22,23)13-19(20)21-16-7-5-3-4-6-8-16/h9-12,15-16,19-21H,3-8,13-14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine?
(3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine has a molecular weight of 429.60 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cycloheptyl-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-amine is sourced from PubChem (CID 39775265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).